(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H24N4O4 — CID 122013371

IUPAC(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCn1cc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C16H24N4O4/c1-24-6-5-20-9-12(8-18-20)7-17-15(23)19-10-13-3-2-4-16(13,11-19)14(21)22/h8-9,13H,2-7,10-11H2,1H3,(H,17,23)(H,21,22)/t13-,16+/m0/s1
InChIKeyXIUKMNSCZSYKOK-XJKSGUPXSA-N
MW336.39 g/mol
LogP0.93
Rot. Bonds6

About (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122013371) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122013371
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCn1cc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1
InChIInChI=1S/C16H24N4O4/c1-24-6-5-20-9-12(8-18-20)7-17-15(23)19-10-13-3-2-4-16(13,11-19)14(21)22/h8-9,13H,2-7,10-11H2,1H3,(H,17,23)(H,21,22)/t13-,16+/m0/s1
InChIKeyXIUKMNSCZSYKOK-XJKSGUPXSA-N
XLogP0.93
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052754
(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
(3aS,6aR)-2-[(6-propoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122001321
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094635
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964
(3aS,6aR)-2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012093
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005702
(3aS,6aR)-2-[(4-prop-2-ynoxyphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016548
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002730

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122013371) is (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCCn1cc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XIUKMNSCZSYKOK-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-24-6-5-20-9-12(8-18-20)7-17-15(23)19-10-13-3-2-4-16(13,11-19)14(21)22/h8-9,13H,2-7,10-11H2,1H3,(H,17,23)(H,21,22)/t13-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122013371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).